CCCBDB calculation results Page

using model chemistry: B97D3/6-311G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at B97D3/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-311G*

	hartrees
Energy at 0K	-1073.037906
Energy at 298.15K
HF Energy	-1073.037906
Nuclear repulsion energy	263.529447

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3056	3056	7.71	89.00	0.20	0.33
2	A	2853	2853	87.62	172.47	0.34	0.50
3	A	1796	1796	153.83	19.29	0.50	0.67
4	A	1377	1377	15.19	4.74	0.60	0.75
5	A	1248	1248	19.22	5.64	0.74	0.85
6	A	1207	1207	9.40	9.05	0.74	0.85
7	A	989	989	13.94	2.95	0.58	0.73
8	A	893	893	14.51	4.63	0.55	0.71
9	A	742	742	75.00	5.00	0.71	0.83
10	A	608	608	45.02	9.59	0.10	0.18
11	A	582	582	71.20	10.56	0.41	0.59
12	A	328	328	3.84	3.62	0.21	0.34
13	A	270	270	2.67	7.65	0.62	0.76
14	A	216	216	1.70	2.32	0.71	0.83
15	A	84	84	9.05	2.39	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 8124.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8124.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-311G*

A	B	C
0.11997	0.08865	0.05426

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.090	-0.008	0.530
C2	-0.693	-1.303	0.225
H3	0.238	0.097	1.609
Cl4	1.751	-0.231	-0.174
Cl5	-0.721	1.456	-0.060
O6	-1.746	-1.356	-0.346
H7	-0.160	-2.206	0.603

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5429	1.0940	1.8178	1.7746	2.4401	2.2130
C2	1.5429		2.1770	2.6981	2.7733	1.1993	1.1146
H3	1.0940	2.1770		2.3618	2.3553	3.1411	2.5444
Cl4	1.8178	2.6981	2.3618		2.9952	3.6775	2.8561
Cl5	1.7746	2.7733	2.3553	2.9952		3.0065	3.7633
O6	2.4401	1.1993	3.1411	3.6775	3.0065		2.0340
H7	2.2130	1.1146	2.5444	2.8561	3.7633	2.0340

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	125.239	C1	C2	H7	111.746
C2	C1	H3	110.124	C2	C1	Cl4	106.515
C2	C1	Cl5	113.242	H3	C1	Cl4	105.707
H3	C1	Cl5	108.024	Cl4	C1	Cl5	112.967
O6	C2	H7	123.015

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.451
2	C	0.154
3	H	0.308
4	Cl	-0.010
5	Cl	0.024
6	O	-0.214
7	H	0.188

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.989	-0.769	2.045	2.398
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.486	-2.010	-1.215
y	-2.010	-42.196	-1.630
z	-1.215	-1.630	-40.584

Traceless
	x	y	z
x	-6.096	-2.010	-1.215
y	-2.010	1.839	-1.630
z	-1.215	-1.630	4.257

Polar
3z²-r²	8.514
x²-y²	-5.290
xy	-2.010
xz	-1.215
yz	-1.630

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.456	-0.825	0.170
y	-0.825	7.302	-0.447
z	0.170	-0.447	4.542

<r²> (average value of r²) Å²

<r²>	188.667
(<r²>)^1/2	13.736

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B97D3/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)